CID 46704124

Details

• Internal ID: e34b6a84-01ec-4cd5-9c42-5b972ee9d839
• Taxonomy: Benzenoids > Phenanthrenes and derivatives > Hydrophenanthrenes
• IUPAC Name: (1R,4aS,4bS,7R,10aS)-7-ethenyl-1-(hydroxymethyl)-4a,7-dimethyl-2,4,4b,5,6,9,10,10a-octahydro-1H-phenanthren-3-one
• InChI: InChI=1S/C19H28O2/c1-4-18(2)8-7-17-13(10-18)5-6-16-14(12-20)9-15(21)11-19(16,17)3/h4,10,14,16-17,20H,1,5-9,11-12H2,2-3H3/t14-,16-,17-,18-,19-/m0/s1
• InChI Key: IHPHTXNABFCIOO-GBBGEASQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₈O₂
• Molecular Weight: 288.40 g/mol
• Exact Mass: 288.208930132 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.90
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9971	99.71%
Caco-2	+	0.7400	74.00%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7155	71.55%
OATP2B1 inhibitior	-	0.8620	86.20%
OATP1B1 inhibitior	+	0.8988	89.88%
OATP1B3 inhibitior	+	0.9370	93.70%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.6686	66.86%
BSEP inhibitior	+	0.6458	64.58%
P-glycoprotein inhibitior	-	0.9056	90.56%
P-glycoprotein substrate	-	0.8386	83.86%
CYP3A4 substrate	+	0.5835	58.35%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8045	80.45%
CYP3A4 inhibition	-	0.7137	71.37%
CYP2C9 inhibition	-	0.7293	72.93%
CYP2C19 inhibition	-	0.6352	63.52%
CYP2D6 inhibition	-	0.9012	90.12%
CYP1A2 inhibition	-	0.7830	78.30%
CYP2C8 inhibition	-	0.7494	74.94%
CYP inhibitory promiscuity	-	0.8317	83.17%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5991	59.91%
Eye corrosion	-	0.9816	98.16%
Eye irritation	-	0.9377	93.77%
Skin irritation	-	0.7247	72.47%
Skin corrosion	-	0.9713	97.13%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4622	46.22%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.5769	57.69%
skin sensitisation	-	0.6049	60.49%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.5978	59.78%
Acute Oral Toxicity (c)	III	0.7109	71.09%
Estrogen receptor binding	+	0.5516	55.16%
Androgen receptor binding	+	0.7047	70.47%
Thyroid receptor binding	-	0.4890	48.90%
Glucocorticoid receptor binding	+	0.8345	83.45%
Aromatase binding	+	0.5232	52.32%
PPAR gamma	-	0.7233	72.33%
Honey bee toxicity	-	0.8355	83.55%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9818	98.18%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.32%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.81%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.79%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.62%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.34%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.01%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.14%	95.89%
CHEMBL2581	P07339	Cathepsin D	85.82%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	85.75%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.34%	94.45%
CHEMBL1902	P62942	FK506-binding protein 1A	84.98%	97.05%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.20%	86.33%
CHEMBL1977	P11473	Vitamin D receptor	80.66%	99.43%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46704124
• LOTUS: LTS0256291
• wikiData: Q105113170